CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-76.94	0.63	kJ mol^-1	webbook
Hfg(0K)	-52.90	0.63	kJ mol^-1	webbook
Entropy (298.15K)	324.41		J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	18.46		kJ mol^-1	TRC
Heat Capacity (298.15K)	96.15		J K^-1 mol^-1	TRC

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCS	1.849		1	2			1987Kuchitsu(II/15)
rSH	1.345		2	4			1987Kuchitsu(II/15)
rCC	1.520		1	5			1987Kuchitsu(II/15)	!assumed
rCH	1.091		1	3			1987Kuchitsu(II/15)	!assumed
aCCC	113.6		5	1	6		1987Kuchitsu(II/15)
aCCS	111.2		2	1	5		1987Kuchitsu(II/15)
aHSC	96.5		1	2	4		1987Kuchitsu(II/15)
aHCC	109.5		3	1	5		1987Kuchitsu(II/15)	!assumed

Bond Type	Count
H-C	7
H-S	1
C-C	2
C-S	1

Atom 1	Atom 2
C1	S2
C1	H3
C1	C5
C1	C6
S2	H4
C5	H7
C5	H9
C5	H10
C6	H8
C6	H11
C6	H12

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	True							C_s	2	3

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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squib	reference	DOI
1987Kuchitsu(II/15)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CH3CHSHCH3 (2-Propanethiol)

Experimental data for CH₃CHSHCH₃ (2-Propanethiol)